Information card for entry 7248271

Structure parameters

• Chemical name: a-benzethizoyl-3-pyrrolyl BODIPY
• Formula: C27 H19 B F2 N4 S
• Calculated formula: C27 H19 B F2 N4 S
• Title of publication: An α-benzithiazolyl 3-pyrrolyl BODIPY probe for ratiometric selective sensing of cyanide ions and bioimaging studies.
• Authors of publication: Behera, Kanhu Charan; Mohanty, Roshnara; Ravikanth, Mangalampalli
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 5868 - 5878
• a: 19.5653 ± 0.0003 Å
• b: 16.6631 ± 0.0002 Å
• c: 14.1015 ± 0.0002 Å
• α: 90°
• β: 107.245 ± 0.002°
• γ: 90°
• Cell volume: 4390.68 ± 0.12 ų
• Cell temperature: 106 ± 8 K
• Ambient diffraction temperature: 106 ± 8 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No